2-methyl-6-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)heptan-2-ol

• ChemBase编号: 523947
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(nc2n(c1CNC(CCCC(O)(C)C)C)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCCC(O)(C)C)NCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H34N4O3/c1-16-7-6-10-26-18(15-23-17(2)8-5-9-22(3,4)28)19(24-20(16)26)21(27)25-11-13-29-14-12-25/h6-7,10,17,23,28H,5,8-9,11-15H2,1-4H3
• InChIKey: JGJPOZRQXJWJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)heptan-2-ol
• IUPAC传统名: 2-methyl-6-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)heptan-2-ol
• 别名: 2-methyl-6-({[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3788463
• LogD (pH = 7.4): 0.0902381
• Log P: 1.6621789
• 摩尔折射率: 115.5565 cm^3
• 极化性: 43.94372 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.47
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 8